1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide

C18H22N4O4S — CID 47031666

IUPAC1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
SMILESO=C(CCNC(=O)c1cnn(Cc2ccccc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(21-16-7-9-27(25,26)13-16)6-8-19-18(24)15-10-20-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,19,24)(H,21,23)
InChIKeySRSVCXOMBCUWHL-UHFFFAOYSA-N
MW390.47 g/mol
LogP0.35
Rot. Bonds7

About 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide

1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide (PubChem CID 47031666) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
PubChem CID47031666
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide
SMILESO=C(CCNC(=O)c1cnn(Cc2ccccc2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H22N4O4S/c23-17(21-16-7-9-27(25,26)13-16)6-8-19-18(24)15-10-20-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,19,24)(H,21,23)
InChIKeySRSVCXOMBCUWHL-UHFFFAOYSA-N
XLogP0.35
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840
1-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 51272859
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
2-chloro-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]benzamide
CID 17471003
1-benzyl-N-cyclohexylpyrazole-4-carboxamide
CID 40710526
N-[3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]furan-2-carboxamide
CID 51981184
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
1-benzyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrazole-4-carboxamide
CID 18157170
3-[(1-benzylpyrazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 75498105

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide (CID 47031666) is 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide is O=C(CCNC(=O)c1cnn(Cc2ccccc2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide?
The InChIKey is SRSVCXOMBCUWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c23-17(21-16-7-9-27(25,26)13-16)6-8-19-18(24)15-10-20-22(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,16H,6-9,11,13H2,(H,19,24)(H,21,23).
What are the key properties of 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide?
1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]pyrazole-4-carboxamide is sourced from PubChem (CID 47031666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).